[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate

C20H25N7O2 — CID 66952707

IUPAC[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
SMILESCc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](OC(N)=O)C4)c23)c1
InChIInChI=1S/C20H25N7O2/c1-13-3-2-4-15(9-13)25-19-18-14(5-8-27(18)24-12-23-19)10-26-7-6-16(21)17(11-26)29-20(22)28/h2-5,8-9,12,16-17H,6-7,10-11,21H2,1H3,(H2,22,28)(H,23,24,25)/t16-,17-/m1/s1
InChIKeyMVSQBQGBCWFNIT-IAGOWNOFSA-N
MW395.47 g/mol
LogP1.78
Rot. Bonds5

About [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate

[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate (PubChem CID 66952707) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
PubChem CID66952707
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
SMILESCc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](OC(N)=O)C4)c23)c1
InChIInChI=1S/C20H25N7O2/c1-13-3-2-4-15(9-13)25-19-18-14(5-8-27(18)24-12-23-19)10-26-7-6-16(21)17(11-26)29-20(22)28/h2-5,8-9,12,16-17H,6-7,10-11,21H2,1H3,(H2,22,28)(H,23,24,25)/t16-,17-/m1/s1
InChIKeyMVSQBQGBCWFNIT-IAGOWNOFSA-N
XLogP1.78
TPSA123.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
CID 70823928
(3S,4R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952734
(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952175
3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 118018764
5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58745472
(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 11292048

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate?
The IUPAC name of [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate (CID 66952707) is [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate is Cc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](OC(N)=O)C4)c23)c1.
What is the InChIKey of [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate?
The InChIKey is MVSQBQGBCWFNIT-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-13-3-2-4-15(9-13)25-19-18-14(5-8-27(18)24-12-23-19)10-26-7-6-16(21)17(11-26)29-20(22)28/h2-5,8-9,12,16-17H,6-7,10-11,21H2,1H3,(H2,22,28)(H,23,24,25)/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate?
[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate has a molecular weight of 395.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 66952707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).